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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at CCD/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C5H10 2-Pentene, (Z)- rCC 1.561 4.266 2.705
C5H10 2-Pentene, (Z)- rCC 1.338 3.829 2.491
C4H10O Propane, 2-methoxy- rCC 1.519 3.782 2.263
Be2 Beryllium diatomic rBeBe 2.460 4.689 2.229
H2SO4 Sulfuric acid rOH 0.970 2.870 1.900
C4H8S Thiophene, tetrahydro- rCC 1.532 3.401 1.869
C5H10 2-Pentene, (Z)- rCC 1.490 3.209 1.719
C4H10O Propane, 2-methoxy- rCO 1.422 3.071 1.649
C4H10O Propane, 2-methoxy- rCH 1.090 2.540 1.450
C4H8S Thiophene, tetrahydro- rCH 1.117 2.448 1.331
Mg2 Magnesium diatomic rMgMg 3.891 2.575 -1.315
Mg2 Magnesium diatomic rMgMg 3.891 2.575 -1.315
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.424 1.307
C4H10O Propane, 2-methoxy- rCC 1.528 2.787 1.259
HBO Boron hydride oxide rBO 1.200 2.381 1.181
VO Vanadium monoxide rVO 1.589 0.733 -0.856
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.174 0.728
C5H10 2-Pentene, (Z)- rCH 1.058 1.772 0.714
C4H10O Propane, 2-methoxy- rCH 1.095 1.769 0.674
Be2 Beryllium diatomic rBeBe 2.460 1.791 -0.669
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
Ne2 Neon dimer rNeNe 3.100 2.605 -0.495
Ar2 Argon dimer rArAr 3.758 4.222 0.464
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
C5H10 2-Pentene, (Z)- rCH 1.092 1.534 0.442
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.096 -0.426
C4H6O2 2,3-Butanedione rCH 1.114 1.538 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.532 0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
AsH3 Arsine rHAs 1.511 1.916 0.406
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.503 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.020 -0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
C4H8S Thiophene, tetrahydro- rCS 1.835 2.194 0.359
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
C4H10O Propane, 2-methoxy- rCH 1.095 1.417 0.322
C3H3NO Oxazole rCH 1.075 1.395 0.320
C4H8O2 1,3-Dioxane rCH 1.095 1.407 0.312
C4H8O2 1,3-Dioxane rCH 1.095 1.406 0.311
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
FO2 Dioxygen monofluoride rFO 1.649 1.386 -0.263
Al2 Aluminum diatomic rAlAl 2.701 2.957 0.256
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
Al2 Aluminum diatomic rAlAl 2.701 2.494 -0.208
Al2 Aluminum diatomic rAlAl 2.701 2.494 -0.208
C2H6O2S Dimethyl sulfone rSO 1.431 1.634 0.203
C2H6O2S Dimethyl sulfone rCS 1.777 1.575 -0.202
B2 Boron diatomic rBB 1.590 1.398 -0.192
Si2 Silicon diatomic rSiSi 2.246 2.073 -0.173
K2 Potassium dimer rKK 3.905 4.069 0.164
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
FO Oxygen monofluoride rFO 1.354 1.502 0.147
FO Oxygen monofluoride rFO 1.354 1.502 0.147
CaH Calcium monohydride rHCa 2.003 2.144 0.142
CaH Calcium monohydride rHCa 2.003 2.144 0.142
NO3 Nitrogen trioxide rNO 1.238 1.379 0.141
ClF3 Chlorine trifluoride rFCl 1.597 1.738 0.141
ClF3 Chlorine trifluoride rFCl 1.597 1.738 0.141
CaCl calcium monochloride rClCa 2.437 2.567 0.131
N2O3 Dinitrogen trioxide rNN 1.864 1.734 -0.130
CH3CH2O Ethoxy radical rCC 1.521 1.396 -0.125
CaCl calcium monochloride rClCa 2.437 2.561 0.124
C5H8O Cyclopentanone rCH 1.095 1.213 0.118
PF3 Phosphorus trifluoride rFP 1.561 1.676 0.115
C3H3NO Oxazole rCN 1.395 1.293 -0.102
C12H8 biphenylene rCC 1.524 1.424 -0.100
BC boron monocarbide rBC 1.491 1.391 -0.100
AlN Aluminum nitride rNAl 1.786 1.687 -0.099
NF3 Nitrogen trifluoride rNF 1.365 1.464 0.099
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.426 0.097
CaOH Calcium monohydroxide rOCa 1.976 2.072 0.096
LiK Lithium Potassium rLiK 3.270 3.364 0.094
KH Potassium hydride rHK 2.243 2.336 0.094
SiP Silicon monophosphide rSiP 2.078 1.988 -0.090
KCl Potassium Chloride rKCl 2.667 2.752 0.085
NaLi lithium sodium rLiNa 2.889 2.974 0.085
CuF Copper monofluoride rCuF 1.745 1.663 -0.082
FNO Nitrosyl fluoride rNF 1.512 1.430 -0.082
CHCl3 Chloroform rCCl 1.762 1.680 -0.082
C3H4O Cyclopropanone rCO 1.191 1.272 0.081
He2+ helium dimer cation rHeHe 1.081 1.162 0.081
C12H8 biphenylene rCC 1.432 1.512 0.080
Na2 Sodium diatomic rNaNa 3.079 3.158 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.534 0.077
KCl Potassium Chloride rKCl 2.667 2.743 0.076
CuF Copper monofluoride rCuF 1.745 1.671 -0.074
CaF Calcium monofluoride rFCa 1.967 2.041 0.074
LiO lithium oxide rLiO 1.688 1.615 -0.073
LiO lithium oxide rLiO 1.688 1.615 -0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
C2 Carbon diatomic rCC 1.243 1.314 0.072
C2 Carbon diatomic rCC 1.243 1.314 0.072
N2O3 Dinitrogen trioxide rNN 1.864 1.793 -0.071
S2Cl2 Disulfur dichloride rSS 1.931 2.002 0.071
LiK Lithium Potassium rLiK 3.270 3.339 0.069
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.425 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
PCl3 Phosphorus trichloride rPCl 2.043 1.977 -0.066
SiP Silicon monophosphide rSiP 2.078 2.016 -0.062
NaLi lithium sodium rLiNa 2.889 2.950 0.061
PS phosphorus sulfide rPS 1.900 1.839 -0.061
PS phosphorus sulfide rPS 1.900 1.839 -0.061
ClFO3 Perchloryl fluoride rFCl 1.598 1.658 0.060
FO2 Dioxygen monofluoride rOO 1.200 1.260 0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
CuH Copper monohydride rHCu 1.463 1.404 -0.058
CuH Copper monohydride rHCu 1.463 1.404 -0.058
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.522 -0.058
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
SF Monosulfur monofluoride rSF 1.599 1.657 0.058
C4H10O Ethoxy ethane rCO 1.411 1.469 0.058
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.211 0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
TiCl Titanium Monochloride rClTi 2.265 2.321 0.056
KBr Potassium Bromide rKBr 2.821 2.877 0.056
LiH Lithium Hydride rLiH 1.595 1.650 0.055
CO Carbon monoxide rCO 1.128 1.182 0.054
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.347 -0.053
BrO Bromine monoxide rOBr 1.718 1.771 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
AlO Aluminum monoxide rAlO 1.618 1.670 0.052
AlO Aluminum monoxide rAlO 1.618 1.670 0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
FNO Nitrosyl fluoride rNF 1.512 1.460 -0.052
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.029 -0.052
BrCl Bromine monochloride rClBr 2.136 2.188 0.052
LiH Lithium Hydride rLiH 1.595 1.646 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
C2H6O2S Dimethyl sulfone rCH 1.091 1.040 -0.051
162 molecules.